1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone

C28H26O — CID 145465219

IUPAC1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone
SMILESC=C(C)/C(=C/C(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1)c1ccccc1C
InChIInChI=1S/C28H26O/c1-19(2)28(27-9-7-6-8-20(27)3)18-21(4)23-10-14-25(15-11-23)26-16-12-24(13-17-26)22(5)29/h6-18H,1,4H2,2-3,5H3/b28-18-
InChIKeyXMGKGPYRRANYMJ-VEILYXNESA-N
MW378.52 g/mol
LogP7.54
Rot. Bonds6

About 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone

1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone (PubChem CID 145465219) has the molecular formula C28H26O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone
PubChem CID145465219
Molecular FormulaC28H26O
Molecular Weight378.52 g/mol
Exact Mass378.20
IUPAC Name1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone
SMILESC=C(C)/C(=C/C(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1)c1ccccc1C
InChIInChI=1S/C28H26O/c1-19(2)28(27-9-7-6-8-20(27)3)18-21(4)23-10-14-25(15-11-23)26-16-12-24(13-17-26)22(5)29/h6-18H,1,4H2,2-3,5H3/b28-18-
InChIKeyXMGKGPYRRANYMJ-VEILYXNESA-N
XLogP7.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone (CID 145465219) is 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone is C=C(C)/C(=C/C(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1)c1ccccc1C.
What is the InChIKey of 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone?
The InChIKey is XMGKGPYRRANYMJ-VEILYXNESA-N. The full InChI is InChI=1S/C28H26O/c1-19(2)28(27-9-7-6-8-20(27)3)18-21(4)23-10-14-25(15-11-23)26-16-12-24(13-17-26)22(5)29/h6-18H,1,4H2,2-3,5H3/b28-18-.
What are the key properties of 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone?
1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 145465219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).